N-methyl-4-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]benzamide

C19H31N5O2 — CID 111313174

IUPACN-methyl-4-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(/NCc1ccc(C(=O)NC)cc1)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C19H31N5O2/c1-19(2,24-9-11-26-12-10-24)14-23-18(21-4)22-13-15-5-7-16(8-6-15)17(25)20-3/h5-8H,9-14H2,1-4H3,(H,20,25)(H2,21,22,23)
InChIKeyIMQJVALRRVVQMV-UHFFFAOYSA-N
MW361.49 g/mol
LogP0.82
Rot. Bonds6

About N-methyl-4-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]benzamide

N-methyl-4-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]benzamide (PubChem CID 111313174) has the molecular formula C19H31N5O2 and a molecular weight of 361.49 g/mol. Its IUPAC name is N-methyl-4-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]benzamide
PubChem CID111313174
Molecular FormulaC19H31N5O2
Molecular Weight361.49 g/mol
Exact Mass361.25
IUPAC NameN-methyl-4-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(/NCc1ccc(C(=O)NC)cc1)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C19H31N5O2/c1-19(2,24-9-11-26-12-10-24)14-23-18(21-4)22-13-15-5-7-16(8-6-15)17(25)20-3/h5-8H,9-14H2,1-4H3,(H,20,25)(H2,21,22,23)
InChIKeyIMQJVALRRVVQMV-UHFFFAOYSA-N
XLogP0.82
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111313842
methyl N-[4-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]phenyl]carbamate
CID 111314262
4-[[[ethylamino-[(2-methyl-2-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111314039
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111315703
4-methoxy-N-[2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111314720
N-butan-2-yl-4-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111319999
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111313603
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111314748
2-methyl-1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111314130
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-(naphthalen-1-ylmethyl)guanidine
CID 111313996
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111313553
4-tert-butyl-N-(2-methyl-2-morpholin-4-ylpropyl)benzamide
CID 51163379

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N-methyl-4-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]benzamide (CID 111313174) is N-methyl-4-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-methyl-4-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-methyl-4-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]benzamide is C/N=C(/NCc1ccc(C(=O)NC)cc1)NCC(C)(C)N1CCOCC1.
What is the InChIKey of N-methyl-4-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]benzamide?
The InChIKey is IMQJVALRRVVQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O2/c1-19(2,24-9-11-26-12-10-24)14-23-18(21-4)22-13-15-5-7-16(8-6-15)17(25)20-3/h5-8H,9-14H2,1-4H3,(H,20,25)(H2,21,22,23).
What are the key properties of N-methyl-4-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]benzamide?
N-methyl-4-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]benzamide has a molecular weight of 361.49 g/mol, XLogP of 0.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111313174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).